2-(5-fluoro-1H-indol-3-yl)-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone

C25H38FN5O — CID 139906828

IUPAC2-(5-fluoro-1H-indol-3-yl)-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone
SMILESO=C(Cc1c[nH]c2ccc(F)cc12)N1CCC(CNCCCCNC[C@@H]2CCCN2)CC1
InChIInChI=1S/C25H38FN5O/c26-21-5-6-24-23(15-21)20(17-30-24)14-25(32)31-12-7-19(8-13-31)16-27-9-1-2-10-28-18-22-4-3-11-29-22/h5-6,15,17,19,22,27-30H,1-4,7-14,16,18H2/t22-/m0/s1
InChIKeyYTXVDZLPDQHWCH-QFIPXVFZSA-N
MW443.61 g/mol
LogP2.80
Rot. Bonds11

About 2-(5-fluoro-1H-indol-3-yl)-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone

2-(5-fluoro-1H-indol-3-yl)-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone (PubChem CID 139906828) has the molecular formula C25H38FN5O and a molecular weight of 443.61 g/mol. Its IUPAC name is 2-(5-fluoro-1H-indol-3-yl)-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-fluoro-1H-indol-3-yl)-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone
PubChem CID139906828
Molecular FormulaC25H38FN5O
Molecular Weight443.61 g/mol
Exact Mass443.31
IUPAC Name2-(5-fluoro-1H-indol-3-yl)-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone
SMILESO=C(Cc1c[nH]c2ccc(F)cc12)N1CCC(CNCCCCNC[C@@H]2CCCN2)CC1
InChIInChI=1S/C25H38FN5O/c26-21-5-6-24-23(15-21)20(17-30-24)14-25(32)31-12-7-19(8-13-31)16-27-9-1-2-10-28-18-22-4-3-11-29-22/h5-6,15,17,19,22,27-30H,1-4,7-14,16,18H2/t22-/m0/s1
InChIKeyYTXVDZLPDQHWCH-QFIPXVFZSA-N
XLogP2.80
TPSA72.19 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-1H-indol-3-yl)-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(5-fluoro-1H-indol-3-yl)-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone (CID 139906828) is 2-(5-fluoro-1H-indol-3-yl)-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(5-fluoro-1H-indol-3-yl)-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(5-fluoro-1H-indol-3-yl)-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone is O=C(Cc1c[nH]c2ccc(F)cc12)N1CCC(CNCCCCNC[C@@H]2CCCN2)CC1.
What is the InChIKey of 2-(5-fluoro-1H-indol-3-yl)-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone?
The InChIKey is YTXVDZLPDQHWCH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H38FN5O/c26-21-5-6-24-23(15-21)20(17-30-24)14-25(32)31-12-7-19(8-13-31)16-27-9-1-2-10-28-18-22-4-3-11-29-22/h5-6,15,17,19,22,27-30H,1-4,7-14,16,18H2/t22-/m0/s1.
What are the key properties of 2-(5-fluoro-1H-indol-3-yl)-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone?
2-(5-fluoro-1H-indol-3-yl)-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone has a molecular weight of 443.61 g/mol, XLogP of 2.80, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-1H-indol-3-yl)-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 139906828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).